ChemSpider 2D Image | N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-N-(3-methoxyphenyl)benzenesulfonamide | C25H26FN3O4S

N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-N-(3-methoxyphenyl)benzenesulfonamide

  • Molecular FormulaC25H26FN3O4S
  • Average mass483.555 Da
  • Monoisotopic mass483.162811 Da
  • ChemSpider ID2188637

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-N-(3-methoxyphenyl)- [ACD/Index Name]
N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-N-(3-methoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
N-{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-oxoéthyl}-N-(3-méthoxyphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-methoxyphenyl)benzenesulfonamide
N-{2-[4-(4-Fluorphenyl)-1-piperazinyl]-2-oxoethyl}-N-(3-methoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-N-(3-methoxyphenyl)benzenesulfonamide (non-preferred name)
N-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-N-(3-methoxy-phenyl)-benzenesulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 691.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.9±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.58
ACD/KOC (pH 5.5): 1468.12
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.07
ACD/KOC (pH 7.4): 1472.02
Polar Surface Area: 79 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 364.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.461
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20051 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.861E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0278
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2365
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1847
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.9538 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.804E+005
      Log Koc:  5.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.925E+011  hours   (1.636E+010 days)
    Half-Life from Model Lake : 4.282E+012  hours   (1.784E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000311        1.07         1000       
   Water     4.28            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.26            3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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